Detailed information for compound 26984

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 301.45 | Formula: C17H23N3S
  • H donors: 0 H acceptors: 1 LogP: 3.13 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)C(c1ccccc1C)c1snc(c1)C
  • InChi: 1S/C17H23N3S/c1-13-6-4-5-7-15(13)17(16-12-14(2)18-21-16)20-10-8-19(3)9-11-20/h4-7,12,17H,8-11H2,1-3H3
  • InChiKey: OTISJCUYNJVHJH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0186 0.0381 0.0436
Schistosoma mansoni bile acid beta-glucosidase-related 0.0212 0.0535 0.0612
Trichomonas vaginalis alpha-glucosidase, putative 0.048 0.2155 0.3518
Trichomonas vaginalis glucosylceramidase, putative 0.0172 0.0297 0.0337
Schistosoma mansoni thyroid hormone receptor 0.0133 0.006 0.0068
Brugia malayi Glycosyl hydrolases family 38 protein 0.0207 0.0509 0.0343
Brugia malayi hypothetical protein 0.0284 0.0969 0.0811
Onchocerca volvulus 0.0284 0.0969 0.0822
Trichomonas vaginalis alpha-mannosidase, putative 0.0207 0.0509 0.07
Brugia malayi Glycosyl hydrolases family 31 protein 0.048 0.2155 0.2017
Schistosoma mansoni beta-galactosidase 0.0875 0.4538 0.5191
Schistosoma mansoni alpha-glucosidase 0.1572 0.8743 1
Brugia malayi Trehalase family protein 0.0284 0.0969 0.0811
Echinococcus granulosus fucosidase alpha L 1 tissue 0.1249 0.6792 0.6792
Trichomonas vaginalis alpha-glucosidase, putative 0.048 0.2155 0.3518
Echinococcus multilocularis fucosidase, alpha L 1, tissue 0.1249 0.6792 0.6792
Trichomonas vaginalis glucosylceramidase, putative 0.0263 0.0842 0.127
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0267 0.0871 0.5
Onchocerca volvulus Uncharacterized family 31 glucosidase KIAA1161 homolog 0.0239 0.0699 0.0491
Trichomonas vaginalis alpha-mannosidase 2c1, putative 0.0146 0.0138 0.0064
Onchocerca volvulus 0.0284 0.0969 0.0822
Echinococcus granulosus glycogen debranching enzyme 0.0272 0.09 0.09
Brugia malayi Trehalase family protein 0.0284 0.0969 0.0811
Trichomonas vaginalis alpha-L-fucosidase, putative 0.04 0.1669 0.2687
Loa Loa (eye worm) hypothetical protein 0.0284 0.0969 0.0917
Trichomonas vaginalis glycogen debranching enzyme, putative 0.0272 0.09 0.137
Trichomonas vaginalis glucosylceramidase, putative 0.0263 0.0842 0.127
Loa Loa (eye worm) alpha-L-fucosidase 0.0911 0.4755 0.4725
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.048 0.2155 0.3518
Echinococcus multilocularis lysosomal alpha glucosidase 0.178 1 1
Schistosoma mansoni alpha-glucosidase 0.1572 0.8743 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0133 0.006 0.006
Loa Loa (eye worm) hypothetical protein 0.0284 0.0969 0.0917
Brugia malayi Glycosyl hydrolases family 31 protein 0.0239 0.0699 0.0536
Trichomonas vaginalis glycogen debranching enzyme, putative 0.0272 0.09 0.137
Trichomonas vaginalis alpha-L-fucosidase, putative 0.04 0.1669 0.2687
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0263 0.0842 0.079
Trichomonas vaginalis maltase-glucoamylase, putative 0.048 0.2155 0.3518
Trichomonas vaginalis alpha-mannosidase 2c1, putative 0.0207 0.0509 0.07
Loa Loa (eye worm) TRE-2 protein 0.0284 0.0969 0.0917
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0152 0.0172 0.0122
Loa Loa (eye worm) hypothetical protein 0.0875 0.4538 0.4507
Echinococcus multilocularis beta galactosidase 0.0875 0.4538 0.4538
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0186 0.0381 0.0381
Trichomonas vaginalis alpha-glucosidase, putative 0.0239 0.0699 0.1024
Schistosoma mansoni hypothetical protein 0.0197 0.0444 0.0508
Trichomonas vaginalis alpha-mannosidase 2c1, putative 0.014 0.0103 0.0004
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0263 0.0842 0.0682
Trichomonas vaginalis glucosylceramidase, putative 0.0263 0.0842 0.127
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.048 0.2155 1
Loa Loa (eye worm) hypothetical protein 0.0143 0.012 0.0063
Plasmodium vivax hypothetical protein, conserved 0.0267 0.0871 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0239 0.0699 0.1024
Schistosoma mansoni alpha-l-fucosidase 0.0911 0.4755 0.5439
Brugia malayi Trehalase family protein 0.0284 0.0969 0.0811
Trichomonas vaginalis glucosylceramidase, putative 0.0172 0.0297 0.0337
Echinococcus multilocularis non lysosomal glucosylceramidase 0.0212 0.0535 0.0535
Trichomonas vaginalis glucosylceramidase, putative 0.0172 0.0297 0.0337
Loa Loa (eye worm) hypothetical protein 0.0272 0.09 0.0848
Trichomonas vaginalis beta-glucosidase, putative 0.1107 0.5939 1
Onchocerca volvulus 0.0284 0.0969 0.0822
Echinococcus multilocularis bile acid beta glucosidase 0.0212 0.0535 0.0535
Loa Loa (eye worm) hypothetical protein 0.0875 0.4538 0.4507
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.178 1 1
Brugia malayi manba-prov protein 0.0184 0.0368 0.02
Leishmania major alpha glucosidase II subunit, putative 0.048 0.2155 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0239 0.0699 0.1024
Echinococcus granulosus beta galactosidase 0.0875 0.4538 0.4538
Trichomonas vaginalis glycoside hydrolase, putative 0.0223 0.0601 0.0856
Loa Loa (eye worm) hypothetical protein 0.0152 0.0172 0.0115
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0447 0.1956 0.8635
Trichomonas vaginalis alpha-glucosidase, putative 0.048 0.2155 0.3518
Trichomonas vaginalis alpha-glucosidase, putative 0.0239 0.0699 0.1024
Trichomonas vaginalis glycoside hydrolases, putative 0.1107 0.5939 1
Echinococcus granulosus non lysosomal glucosylceramidase 0.0212 0.0535 0.0535
Schistosoma mansoni thyroid hormone receptor 0.0133 0.006 0.0068
Trichomonas vaginalis conserved hypothetical protein 0.0284 0.0969 0.1488
Toxoplasma gondii Amylo-alpha-1,6-glucosidase 0.0272 0.09 0.2928
Schistosoma mansoni hypothetical protein 0.035 0.137 0.1567
Onchocerca volvulus Trehalase homolog 0.0284 0.0969 0.0822
Trichomonas vaginalis alpha-glucosidase, putative 0.0239 0.0699 0.1024
Trichomonas vaginalis alpha-glucosidase, putative 0.048 0.2155 0.3518
Trichomonas vaginalis maltase-glucoamylase, putative 0.0239 0.0699 0.1024
Loa Loa (eye worm) trehalase 0.0284 0.0969 0.0917
Brugia malayi Amylo-alpha-1,6-glucosidase family protein 0.0272 0.09 0.0741
Trypanosoma cruzi hypothetical protein, conserved 0.048 0.2155 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.048 0.2155 0.2109
Trichomonas vaginalis trehalase, putative 0.0284 0.0969 0.1488
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0239 0.0699 0.1024
Trichomonas vaginalis glucosylceramidase, putative 0.0263 0.0842 0.127
Schistosoma mansoni bile acid beta-glucosidase-related 0.0212 0.0535 0.0612
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0186 0.0381 0.0436
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0152 0.0172 0.0196
Loa Loa (eye worm) glycosyl hydrolase family 38 protein 0.0207 0.0509 0.0455
Echinococcus multilocularis neutral alpha glucosidase AB 0.048 0.2155 0.2155
Trichomonas vaginalis sucrase-isomaltase, putative 0.0447 0.1956 0.3178
Trichomonas vaginalis glucosylceramidase, putative 0.0172 0.0297 0.0337
Echinococcus granulosus bile acid beta glucosidase 0.0212 0.0535 0.0535
Brugia malayi Trehalase family protein 0.0284 0.0969 0.0811
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0239 0.0699 0.1024
Echinococcus granulosus lysosomal alpha glucosidase 0.178 1 1
Trypanosoma brucei glucosidase, putative 0.048 0.2155 1
Trichomonas vaginalis glucosylceramidase, putative 0.0172 0.0297 0.0337
Loa Loa (eye worm) trehalase 0.0284 0.0969 0.0917
Trichomonas vaginalis glucosylceramidase, putative 0.0172 0.0297 0.0337
Giardia lamblia 4-alpha-glucanotransferase, amylo-alpha-1,6-glucosidase 0.0272 0.09 0.5
Entamoeba histolytica glycogen debranching enzyme, putative 0.0272 0.09 0.1386
Loa Loa (eye worm) hypothetical protein 0.0284 0.0969 0.0917
Trypanosoma cruzi hypothetical protein, conserved 0.048 0.2155 1
Onchocerca volvulus 0.0284 0.0969 0.0822
Echinococcus multilocularis glycogen debranching enzyme 0.0272 0.09 0.09
Mycobacterium ulcerans alpha-L-fucosidase 0.1249 0.6792 1
Onchocerca volvulus 0.1527 0.8471 1
Trichomonas vaginalis glucosylceramidase, putative 0.0172 0.0297 0.0337
Trichomonas vaginalis glucosylceramidase, putative 0.0263 0.0842 0.127
Loa Loa (eye worm) hypothetical protein 0.0284 0.0969 0.0917
Loa Loa (eye worm) hypothetical protein 0.0239 0.0699 0.0645
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0186 0.0381 0.0381
Trichomonas vaginalis glucosylceramidase, putative 0.0263 0.0842 0.127
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.048 0.2155 1
Trichomonas vaginalis alpha-glucosidase, putative 0.048 0.2155 0.3518
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0152 0.0172 0.0196
Loa Loa (eye worm) trehalase 0.0284 0.0969 0.0917
Loa Loa (eye worm) hypothetical protein 0.0185 0.0376 0.0321
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0186 0.0381 0.0381
Trichomonas vaginalis glucosylceramidase, putative 0.0182 0.0353 0.0433
Onchocerca volvulus 0.0284 0.0969 0.0822
Loa Loa (eye worm) TRE-1 protein 0.0284 0.0969 0.0917
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0186 0.0381 0.0436
Echinococcus granulosus neutral alpha glucosidase AB 0.048 0.2155 0.2155
Schistosoma mansoni alpha glucosidase 0.048 0.2155 0.2464
Loa Loa (eye worm) hypothetical protein 0.0284 0.0969 0.0917
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0186 0.0381 0.0436
Echinococcus multilocularis lysosomal alpha glucosidase 0.178 1 1
Trichomonas vaginalis beta-galactosidase, putative 0.0223 0.0601 0.0856
Trichomonas vaginalis glucosylceramidase, putative 0.0182 0.0353 0.0433
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.048 0.2155 0.3518
Trichomonas vaginalis conserved hypothetical protein 0.0223 0.0601 0.0856
Brugia malayi Alpha-L-fucosidase family protein 0.0911 0.4755 0.4664

Activities

Activity type Activity value Assay description Source Reference
MED (functional) = 22 Minimum effective dose (MED) is the dose of the compound (mg/kg)that cause significant reduction in serum cholesterol of 30% compared to concurrent controls. ChEMBL. 6148419
Ratio (ADMET) = 10 The therapeutic safety margin (TSM) is the ratio of the minimum lethal dose of the compound (mg/kg)to the MED ChEMBL. 6148419
Reduction (functional) = 14 % Hypolipidemic activity was measured as reduction in rat serum triglyceride after oral administration in male Wistar rats at 20 mg / (kg day) ChEMBL. 6148419
Reduction (functional) = 26 % Hypolipidemic activity was measured as reduction in rat serum triglyceride after oral administration in male Wistar rats at 50 mg / (kg day) ChEMBL. 6148419
Reduction (functional) = 27 % Hypolipidemic activity was measured as reduction in rat serum cholesterol after oral administration in male Wistar rats at 20 mg / (kg day) ChEMBL. 6148419
Reduction (functional) = 56 % Hypolipidemic activity was measured as reduction in rat serum cholesterol after oral administration in male Wistar rats at 50 mg / (kg day) ChEMBL. 6148419
Reduction (functional) = 65 % Hypolipidemic activity was measured as reduction in rat serum cholesterol after oral administration in male Wistar rats at 200 mg / (kg day) ChEMBL. 6148419
Reduction (functional) = 84 % Hypolipidemic activity was measured as reduction in rat serum triglyceride after oral administration in male Wistar rats at 200 mg / (kg day) ChEMBL. 6148419

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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